Table 9.

Properties of steric interaction between top 3 docking poses of DKC derivative and exemestane, anastrazole, and letrozole with PDB ID: 3S79

Molecule ID	Interacting amino acid	Interaction distance in Å	Strength	Interacting ligand atom
DKC-1	His 475	3.30	0.01	C(23)
		3.28	0.11	C(17)
	Gln 367	3.28	0.10	C(9)
	Lys 473	3.10	1.24	C(17)
		2.84	2.81	O(6)
	Tyr 366	3.17	0.78	O(13)
	Met 68	3.19	0.67	O(22)
DKC-10	Arg 400	3.00	1.79	C(28)
		2.77	3.18	C(9)
		3.21	0.56	C(8)
		2.21	0.77	O(21)
	Arg 79	2.49	4.92	C(26)
	Leu 479	3.29	0.04	C(13)
	Arg 403	3.14	0.99	C(28)
		2.88	2.53	O(22)
		3.10	1.24	C(11)
	His 475	2.92	2.30	C(29)
		3.22	0.47	N(48)
	Lys 473	3.26	0.23	C(29)
		3.25	0.32	C(17)
	Met 68	3.28	0.15	O(51)
	Trp 67	3.19	0.68	O(62)
		3.23	0.44	C(60)
	Ser 72	3.17	0.78	O(51)
DKC-20	Lys 230	2.26	6.32	C(22)
	Tyr 244	3.18	0.72	C(10)
		3.28	0.12	C(11)
	Asp 222	3.06	1.43	C(40)
		2.28	6.19	C(35)
	Gln 218	2.60	4.24	C(32)
	Phe 221	3.28	0.12	C(36)
	Glu 483	3.19	0.64	C(32)
		3.28	0.11	C(28)
		3.17	0.79	C(29)
	Pro 481	2.82	2.92	C(30)
		3.30	0.03	C(31)
	His 480	3.08	1.32	C(30)
		3.01	1.75	O(42)
DKC-21	Gln 218	3.14	0.98	C(13)
	Glu 483	3.03	1.62	O(17)
	Asp 222	3.24	0.36	C(8)
	Ile 474	3.30	0.03	C(1)
		3.18	0.71	C(24)
	Lys 230	2.52	4.74	C(32)
	Gln 225	3.17	0.77	C(1)
	Ala 226	3.24	0.34	O(33)
	Met 68	2.99	1.87	C(37)
		3.18	0.72	O(36)
Anastrozole	Val 422	2.65	3.94	C(7)
		3.24	0.35	C(1)
	Pro 429	2.90	2.41	C(19)
Exemestane	His 475	2.92	2.29	C(19)
	Lys 473	3.16	0.83	C(3)
		3.15	0.89	C(10)
	Leu 479	3.28	0.14	C(11)
Letrozole	Phe 427	3.14	0.95	C(13)
	Met 444	2.74	3.41	C(21)
	Phe 430	3.19	0.64	C(12)
	Gln 428	2.63	4.09	C(7)